N-(3,4,5-trimethoxyphenyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 219567
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)oc(c2C)C)cc(c1OC)OC
• InChI: InChI=1S/C26H27NO7/c1-13-15(3)33-20-12-21-19(11-18(13)20)14(2)17(26(29)34-21)7-8-24(28)27-16-9-22(30-4)25(32-6)23(10-16)31-5/h9-12H,7-8H2,1-6H3,(H,27,28)
• InChIKey: GZBYAFNPZCQJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4,5-trimethoxyphenyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(3,4,5-trimethoxyphenyl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164275477
• PubChem CID: 16409468

理论计算性质

• Acid pKa: 13.884114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8805945
• LogD (pH = 7.4): 3.8805943
• Log P: 3.8805945
• 摩尔折射率: 127.754 cm^3
• 极化性: 49.322666 Å^3
• 极化表面积: 96.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds